Detailed information for compound 1755704

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.599 | Formula: C27H36N4O5
  • H donors: 1 H acceptors: 4 LogP: 2.36 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](CN([C@@H](CO2)C)C(=O)c1cccnc1)C
  • InChi: 1S/C27H36N4O5/c1-6-8-25(32)29-21-10-11-23-22(13-21)27(34)30(4)16-24(35-5)18(2)15-31(19(3)17-36-23)26(33)20-9-7-12-28-14-20/h7,9-14,18-19,24H,6,8,15-17H2,1-5H3,(H,29,32)/t18-,19+,24-/m0/s1
  • InChiKey: CIYPIQZDUFYQDU-GLDPYIMESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum protoporphyrinogen oxidase 0.0431 0.0623 1
Echinococcus granulosus sodium and chloride dependent glycine 0.1253 0.1977 0.5964
Mycobacterium tuberculosis Conserved hypothetical protein 0.0431 0.0623 0.0154
Trichomonas vaginalis spcc417.12 protein, putative 0.0349 0.0488 1
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0244 0.0314 0.0948
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0244 0.0314 0.0948
Brugia malayi Carboxylesterase family protein 0.2065 0.3315 1
Onchocerca volvulus 0.0349 0.0488 0.561
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0349 0.0488 0.1471
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0244 0.0314 0.0948
Treponema pallidum sodium- and chloride- dependent transporter 0.0244 0.0314 0.5
Loa Loa (eye worm) carboxylesterase 0.2065 0.3315 1
Toxoplasma gondii histone lysine-specific demethylase 0.0431 0.0623 1
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0431 0.0623 1
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.1253 0.1977 0.5964
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2065 0.3315 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.0623 0.1879
Loa Loa (eye worm) hypothetical protein 0.0349 0.0488 0.1471
Brugia malayi Carboxylesterase family protein 0.0349 0.0488 0.1471
Loa Loa (eye worm) hypothetical protein 0.0349 0.0488 0.1471
Trypanosoma cruzi UDP-galactopyranose mutase 0.0431 0.0623 0.5
Schistosoma mansoni amine oxidase 0.0431 0.0623 0.1879
Echinococcus granulosus serotonin transporter 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.0159 0.0174 0.0526
Loa Loa (eye worm) hypothetical protein 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.0431 0.0623 0.1879
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0244 0.0314 0.0948
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0349 0.0488 0.1471
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0349 0.0488 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.0623 0.1879
Brugia malayi Sodium:neurotransmitter symporter family protein 0.1253 0.1977 0.5964
Schistosoma mansoni sodium/chloride dependent transporter 0.1253 0.1977 0.5964
Echinococcus granulosus carboxylesterase 5A 0.2065 0.3315 1
Mycobacterium ulcerans dehydrogenase 0.0431 0.0623 0.0142
Onchocerca volvulus 0.0349 0.0488 0.561
Echinococcus multilocularis serotonin transporter 0.0244 0.0314 0.0948
Brugia malayi Carboxylesterase family protein 0.2065 0.3315 1
Loa Loa (eye worm) hypothetical protein 0.0431 0.0623 0.1879
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0431 0.0623 1
Schistosoma mansoni voltage-gated potassium channel 0.02 0.0242 0.073
Echinococcus multilocularis carboxylesterase 5A 0.2065 0.3315 1
Loa Loa (eye worm) hypothetical protein 0.0349 0.0488 0.1471
Schistosoma mansoni neuroligin 3 (S09 family) 0.0349 0.0488 0.1471
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.0244 0.0314 0.0948
Plasmodium vivax hypothetical protein, conserved 0.0431 0.0623 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0244 0.0314 0.0948
Brugia malayi hypothetical protein 0.0244 0.0314 0.0948
Schistosoma mansoni voltage-gated potassium channel 0.02 0.0242 0.073
Schistosoma mansoni sodium/chloride dependent transporter 0.0244 0.0314 0.0948
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0244 0.0314 0.0948
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.6123 1 1
Plasmodium vivax hypothetical protein, conserved 0.0431 0.0623 1
Schistosoma mansoni sodium/chloride dependent transporter 0.1253 0.1977 0.5964
Echinococcus granulosus lysine specific histone demethylase 1A 0.0431 0.0623 0.1879
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0244 0.0314 0.0948
Mycobacterium ulcerans oxidoreductase 0.0431 0.0623 0.0142
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0244 0.0314 0.0948
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.1253 0.1977 0.5964
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0244 0.0314 0.0948
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0244 0.0314 0.0948
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0244 0.0314 0.0948
Loa Loa (eye worm) solute carrier family 6 member 4 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.0244 0.0314 0.0948
Loa Loa (eye worm) carboxylesterase 0.0349 0.0488 0.1471
Brugia malayi SWIRM domain containing protein 0.0431 0.0623 0.1879
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0431 0.0623 0.1879
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0349 0.0488 0.1471
Echinococcus multilocularis neuroligin 0.0349 0.0488 0.1471
Loa Loa (eye worm) hypothetical protein 0.0431 0.0623 0.1879
Echinococcus granulosus para nitrobenzyl esterase 0.0349 0.0488 0.1471
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0244 0.0314 0.0948
Leishmania major UDP-galactopyranose mutase 0.0431 0.0623 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0244 0.0314 0.0948
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0349 0.0488 0.1471
Loa Loa (eye worm) norepinephrine transporter 0.0244 0.0314 0.0948
Echinococcus multilocularis sodium and chloride dependent glycine 0.1253 0.1977 0.5964
Loa Loa (eye worm) serotonin transporter b 0.0244 0.0314 0.0948
Echinococcus granulosus acetylcholinesterase 0.2065 0.3315 1
Onchocerca volvulus 0.0349 0.0488 0.561
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0431 0.0623 0.1879
Loa Loa (eye worm) hypothetical protein 0.0431 0.0623 0.1879
Loa Loa (eye worm) acetylcholinesterase 1 0.2065 0.3315 1
Onchocerca volvulus 0.0349 0.0488 0.561
Echinococcus multilocularis sodium and chloride dependent glycine 0.1253 0.1977 0.5964
Schistosoma mansoni amine oxidase 0.0431 0.0623 0.1879
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0431 0.0623 0.5
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0244 0.0314 0.0948
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0431 0.0623 0.0142
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0183 0.0214 0.0646
Loa Loa (eye worm) hypothetical protein 0.0349 0.0488 0.1471
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0431 0.0623 0.1879
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.2065 0.3315 1
Loa Loa (eye worm) carboxylesterase 0.0349 0.0488 0.1471
Echinococcus granulosus sodium and chloride dependent glycine 0.1253 0.1977 0.5964
Loa Loa (eye worm) hypothetical protein 0.0349 0.0488 0.1471
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0349 0.0488 0.1471
Onchocerca volvulus 0.0431 0.0623 1
Echinococcus multilocularis acetylcholinesterase 0.2065 0.3315 1
Loa Loa (eye worm) hypothetical protein 0.1253 0.1977 0.5964
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.5691 0.929 1
Echinococcus multilocularis protoporphyrinogen oxidase 0.0431 0.0623 0.1879
Schistosoma mansoni BC026374 protein (S09 family) 0.0349 0.0488 0.1471
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0431 0.0623 1
Onchocerca volvulus 0.0349 0.0488 0.561
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0183 0.0214 0.0646
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0431 0.0623 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.0314 0.0948
Mycobacterium tuberculosis Possible oxidoreductase 0.0431 0.0623 0.0154
Brugia malayi Carboxylesterase family protein 0.0349 0.0488 0.1471
Schistosoma mansoni sodium-dependent amino acid transporter 0.0244 0.0314 0.0948
Echinococcus granulosus BC026374 protein S09 family 0.0349 0.0488 0.1471
Brugia malayi amine oxidase, flavin-containing family protein 0.0431 0.0623 0.1879
Brugia malayi hypothetical protein 0.0431 0.0623 0.1879
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.0244 0.0314 0.0948
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.0349 0.0488 0.1471
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0183 0.0214 0.0646
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0244 0.0314 0.0948
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0244 0.0314 0.0948
Echinococcus granulosus neuroligin 0.0349 0.0488 0.1471
Echinococcus multilocularis 0.0431 0.0623 0.1879
Mycobacterium ulcerans monoamine oxidase 0.0431 0.0623 0.0142
Loa Loa (eye worm) hypothetical protein 0.0244 0.0314 0.0948
Loa Loa (eye worm) hypothetical protein 0.2065 0.3315 1
Brugia malayi Carboxylesterase family protein 0.0349 0.0488 0.1471
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0431 0.0623 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0183 0.0214 0.0646
Loa Loa (eye worm) hypothetical protein 0.0349 0.0488 0.1471
Echinococcus granulosus lysine specific histone demethylase 1A 0.0431 0.0623 0.1879
Schistosoma mansoni acetylcholinesterase 0.0349 0.0488 0.1471
Echinococcus multilocularis BC026374 protein (S09 family) 0.0349 0.0488 0.1471
Brugia malayi hypothetical protein 0.0349 0.0488 0.1471
Echinococcus multilocularis para nitrobenzyl esterase 0.0349 0.0488 0.1471
Chlamydia trachomatis protoporphyrinogen oxidase 0.0431 0.0623 1
Brugia malayi Carboxylesterase family protein 0.0349 0.0488 0.1471
Schistosoma mansoni gliotactin 0.0349 0.0488 0.1471
Trypanosoma cruzi UDP-galactopyranose mutase 0.0431 0.0623 0.5
Echinococcus multilocularis acetylcholinesterase 0.2065 0.3315 1
Echinococcus granulosus acetylcholinesterase 0.2065 0.3315 1

Activities

Activity type Activity value Assay description Source Reference
AbsAC40 (functional) = 13.68 uM PubChem BioAssay. HTS for the detection of C. neoformans cell lysis via adenylate kinase (AK) release Measured in Microorganism System Using Plate Reader - 2162-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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